The appropriateness of density-functional theory for the calculation of molecular electronics properties.
D003198:Computer Simulation; D017076:Computer-Aided Design; D039301:Computers, Molecular; D004553:Electric Conductivity; D004563:Electrochemistry / Q000295:instrumentation / Q000379:methods*; D004579:Electron Transport; D004581:Electronics / Q000379:methods*; D004867:Equipment Design / Q000379:methods; D019544:Equipment Failure Analysis / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D036103:Nanotechnology / Q000295:instrumentation / Q000379:methods*